ACCESSION: MSBNK-LCSB-LU122704
RECORD_TITLE: Procyazine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1227
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7885
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7882
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Procyazine
CH$NAME: 2-[[4-chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13ClN6
CH$EXACT_MASS: 252.0890
CH$SMILES: CC(C)(NC1=NC(Cl)=NC(NC2CC2)=N1)C#N
CH$IUPAC: InChI=1S/C10H13ClN6/c1-10(2,5-12)17-9-15-7(11)14-8(16-9)13-6-3-4-6/h6H,3-4H2,1-2H3,(H2,13,14,15,16,17)
CH$LINK: CAS
32889-48-8
CH$LINK: PUBCHEM
CID:36274
CH$LINK: INCHIKEY
WUZNHSBFPPFULJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33358
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.117 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0963
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4163392.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0apm-3900000000-a1c8e9c13bcb47ba5c1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -9.28
54.0338 C3H4N+ 1 54.0338 -0.02
55.0291 C2H3N2+ 1 55.0291 0.42
56.0495 C3H6N+ 1 56.0495 -0.21
58.0651 C3H8N+ 1 58.0651 -0.24
61.9792 CHClN+ 1 61.9792 -0.73
63.9948 CH3ClN+ 1 63.9949 -0.33
67.029 C3H3N2+ 1 67.0291 -0.98
67.0416 C4H5N+ 1 67.0417 -0.57
68.0243 C2H2N3+ 1 68.0243 -0.61
68.0495 C4H6N+ 1 68.0495 -0.13
69.0447 C3H5N2+ 1 69.0447 -0.54
70.065 C4H8N+ 1 70.0651 -2.04
74.9995 C3H4Cl+ 1 74.9996 -0.73
78.0105 C2H5ClN+ 1 78.0105 0.46
79.0057 CH4ClN2+ 1 79.0058 -0.52
79.029 C4H3N2+ 1 79.0291 -1.08
80.0494 C5H6N+ 1 80.0495 -1.5
81.0447 C4H5N2+ 1 81.0447 -0.17
82.0651 C5H8N+ 1 82.0651 0.03
83.0603 C4H7N2+ 1 83.0604 -0.46
85.0759 C4H9N2+ 1 85.076 -1.46
91.0058 C2H4ClN2+ 1 91.0058 0.05
93.0447 C5H5N2+ 1 93.0447 -0.22
94.0651 C6H8N+ 1 94.0651 0.1
95.0604 C5H7N2+ 1 95.0604 -0.24
96.0807 C6H10N+ 1 96.0808 -0.32
102.0105 C4H5ClN+ 1 102.0105 0.03
103.0057 C3H4ClN2+ 1 103.0058 -0.43
104.001 C2H3ClN3+ 1 104.001 -0.43
107.0603 C6H7N2+ 1 107.0604 -0.32
108.0556 C5H6N3+ 1 108.0556 -0.39
109.0502 C4H5N4+ 1 109.0509 -6.55
110.046 C3H4N5+ 1 110.0461 -1.15
110.0713 C5H8N3+ 1 110.0713 -0.02
111.0554 C2H10ClN3+ 2 111.0558 -3.29
117.0213 C4H6ClN2+ 2 117.0214 -0.66
119.0371 C4H8ClN2+ 1 119.0371 -0.01
120.0557 C6H6N3+ 2 120.0556 0.25
121.0508 C5H5N4+ 1 121.0509 -0.58
121.0759 C7H9N2+ 1 121.076 -0.63
122.0715 C6H8N3+ 2 122.0713 1.74
123.0916 C7H11N2+ 1 123.0917 -0.81
124.0868 C6H10N3+ 1 124.0869 -1.3
125.0821 C5H9N4+ 1 125.0822 -0.69
125.1075 C7H13N2+ 1 125.1073 1.64
128.9959 C3H2ClN4+ 1 128.9963 -2.37
133.0508 C6H5N4+ 2 133.0509 -0.31
135.0664 C6H7N4+ 2 135.0665 -1.17
136.0746 C6H8N4+ 2 136.0743 1.89
137.0826 C6H9N4+ 2 137.0822 3.12
144.0323 C5H7ClN3+ 2 144.0323 -0.05
145.0276 C4H6ClN4+ 2 145.0276 0.2
146.0228 C3H5ClN5+ 1 146.0228 -0.08
148.0869 C8H10N3+ 1 148.0869 -0.32
149.0822 C7H9N4+ 2 149.0822 0.02
150.0775 C6H8N5+ 2 150.0774 0.37
150.1025 C8H12N3+ 1 150.1026 -0.28
151.1104 C8H13N3+ 1 151.1104 -0.06
157.0274 C5H6ClN4+ 2 157.0276 -0.76
158.0227 C4H5ClN5+ 1 158.0228 -0.52
159.043 C5H8ClN4+ 2 159.0432 -1.09
160.0616 C7H6N5+ 2 160.0618 -0.81
161.0691 C7H7N5+ 2 161.0696 -2.87
162.0775 C7H8N5+ 2 162.0774 0.65
165.1135 C8H13N4+ 1 165.1135 0.13
169.0278 C6H6ClN4+ 2 169.0276 1.75
170.0227 C5H5ClN5+ 1 170.0228 -0.74
184.0383 C6H7ClN5+ 1 184.0384 -0.65
185.0588 C7H10ClN4+ 2 185.0589 -0.06
186.0541 C6H9ClN5+ 1 186.0541 -0.03
188.0931 C9H10N5+ 1 188.0931 -0.11
190.1087 C9H12N5+ 1 190.1087 0.1
198.0543 C7H9ClN5+ 1 198.0541 0.83
209.0588 C9H10ClN4+ 2 209.0589 -0.34
217.1195 C10H13N6+ 1 217.1196 -0.75
226.0854 C9H13ClN5+ 1 226.0854 -0.13
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0022 7875.8 10
54.0338 4399.8 5
55.0291 11579.2 15
56.0495 130535.7 170
58.0651 95963.4 125
61.9792 23465.2 30
63.9948 3206.5 4
67.029 7594.1 9
67.0416 3140.1 4
68.0243 101967.2 133
68.0495 16654.4 21
69.0447 7162.9 9
70.065 5383.4 7
74.9995 29638.9 38
78.0105 10933.1 14
79.0057 99843.6 130
79.029 17013.6 22
80.0494 6953.8 9
81.0447 98737.9 128
82.0651 29355.1 38
83.0603 765207.6 999
85.0759 6894.9 9
91.0058 21693.4 28
93.0447 4578.4 5
94.0651 2136.7 2
95.0604 3506.9 4
96.0807 2909.8 3
102.0105 102837.4 134
103.0057 28454.5 37
104.001 292745.6 382
107.0603 27505.3 35
108.0556 749989.1 979
109.0502 2156.6 2
110.046 8429.6 11
110.0713 112431.6 146
111.0554 3166.2 4
117.0213 24837.5 32
119.0371 551864.7 720
120.0557 35212.4 45
121.0508 12168.8 15
121.0759 6627.4 8
122.0715 5189.8 6
123.0916 36873 48
124.0868 5249.7 6
125.0821 8249.2 10
125.1075 5874.3 7
128.9959 3472.5 4
133.0508 4614.8 6
135.0664 10986.6 14
136.0746 10786.6 14
137.0826 2403 3
144.0323 450075.9 587
145.0276 27679.5 36
146.0228 24858.6 32
148.0869 492922.3 643
149.0822 60679.8 79
150.0775 44505.1 58
150.1025 9754.8 12
151.1104 3832.9 5
157.0274 3749.8 4
158.0227 8188.1 10
159.043 4476.3 5
160.0616 3378.8 4
161.0691 3110.4 4
162.0775 3208.1 4
165.1135 17080.9 22
169.0278 14623.9 19
170.0227 10029.7 13
184.0383 2595.3 3
185.0588 134314.4 175
186.0541 219464.8 286
188.0931 2575.5 3
190.1087 95040 124
198.0543 14238 18
209.0588 8923.7 11
217.1195 7646 9
226.0854 394818.1 515
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